1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one

C20H22Cl3FN4O3Si — CID 156678362

About 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one

1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one (PubChem CID 156678362) has the molecular formula C20H22Cl3FN4O3Si and a molecular weight of 519.86 g/mol. Its IUPAC name is 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 156678362
• Molecular Formula: C20H22Cl3FN4O3Si
• Molecular Weight: 519.86 g/mol
• Exact Mass: 518.05
• IUPAC Name: 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one
• SMILES: CC(C)(C)[Si](C)(C)OCCOc1ccnc(Cl)c1-n1c(=O)nc(Cl)c2cc(F)c(Cl)nc21
• InChI: InChI=1S/C20H22Cl3FN4O3Si/c1-20(2,3)32(4,5)31-9-8-30-13-6-7-25-17(23)14(13)28-18-11(15(21)27-19(28)29)10-12(24)16(22)26-18/h6-7,10H,8-9H2,1-5H3
• InChIKey: VGDHPQWOMLIMJC-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 79.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.86
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one (CID 156678362) is 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one is CC(C)(C)[Si](C)(C)OCCOc1ccnc(Cl)c1-n1c(=O)nc(Cl)c2cc(F)c(Cl)nc21.

What is the InChIKey of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one?

The InChIKey is VGDHPQWOMLIMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3FN4O3Si/c1-20(2,3)32(4,5)31-9-8-30-13-6-7-25-17(23)14(13)28-18-11(15(21)27-19(28)29)10-12(24)16(22)26-18/h6-7,10H,8-9H2,1-5H3.

What are the key properties of 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one?

1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one has a molecular weight of 519.86 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-chloro-3-pyridinyl]-4,7-dichloro-6-fluoropyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 156678362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).